# Electronic Supplementary Material (ESI) for RSC Medicinal Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D8K_22060X
_database_code_depnum_ccdc_archive 'CCDC 2284387'
loop_
_audit_author_name
_audit_author_address
'Michael Kirchner'
;Justus Liebig University Giessen
Germany
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H47 Cl15 Cu2 N6 O8'
_chemical_formula_weight         1602.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8332(10)
_cell_length_b                   17.6483(14)
_cell_length_c                   27.905(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.303(4)
_cell_angle_gamma                90
_cell_volume                     6722.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9786
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      29.36

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   0.6543
_exptl_transmission_factor_max   0.7391
_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    1.285
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            659946
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.886
_diffrn_reflns_theta_max         29.713
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19053
_reflns_number_gt                16113
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+36.3752P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19053
_refine_ls_number_parameters     1011
_refine_ls_number_restraints     381
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.1919
_refine_ls_wR_factor_gt          0.1841
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.11033(3) 0.31592(3) 0.50850(2) 0.02301(11) Uani 1 1 d . . . . .
Cu2 Cu 0.60701(3) 0.33337(3) 0.38094(2) 0.02141(10) Uani 1 1 d . . . . .
O1 O 1.0618(2) 0.23062(16) 0.46765(11) 0.0280(6) Uani 1 1 d . . . . .
O2 O 0.9300(2) 0.28255(19) 0.48819(15) 0.0404(8) Uani 1 1 d . . . . .
O3 O 1.1566(2) 0.2490(2) 0.56322(12) 0.0358(7) Uani 1 1 d . . . . .
O4 O 1.2929(2) 0.28334(18) 0.53734(13) 0.0333(7) Uani 1 1 d . . . . .
O5 O 0.6134(2) 0.29702(19) 0.31587(11) 0.0329(7) Uani 1 1 d . . . . .
O6 O 0.7656(3) 0.2869(3) 0.35084(16) 0.0550(11) Uani 1 1 d . . . . .
O7 O 0.5582(3) 0.23360(16) 0.39799(11) 0.0346(7) Uani 1 1 d . . . . .
Cl7 Cl 0.45040(13) 0.92258(11) 0.69198(6) 0.0645(4) Uani 1 1 d . . . . .
O8 O 0.4287(2) 0.30203(17) 0.36828(11) 0.0320(6) Uani 1 1 d . . . . .
N1 N 1.1195(2) 0.4086(2) 0.55081(13) 0.0301(8) Uani 1 1 d . . . . .
N2 N 1.1107(2) 0.39435(18) 0.45771(12) 0.0227(6) Uani 1 1 d . . . . .
N3 N 1.1146(2) 0.4732(2) 0.39644(15) 0.0309(8) Uani 1 1 d . . . . .
N4 N 0.6191(2) 0.44320(18) 0.36289(11) 0.0190(6) Uani 1 1 d . . . . .
N5 N 0.6195(2) 0.37920(16) 0.44715(10) 0.0161(5) Uani 1 1 d . . . . .
N6 N 0.6218(2) 0.41900(16) 0.52212(10) 0.0149(5) Uani 1 1 d . . . . .
C1 C 1.1218(3) 0.4065(4) 0.59961(18) 0.0412(12) Uani 1 1 d . . . . .
H1 H 1.116741 0.359091 0.615096 0.049 Uiso 1 1 calc R U . . .
C2 C 1.1311(4) 0.4719(4) 0.6273(2) 0.0531(16) Uani 1 1 d . . . . .
H2 H 1.131577 0.469733 0.661389 0.064 Uiso 1 1 calc R U . . .
C3 C 1.1396(3) 0.5392(4) 0.6048(2) 0.0546(17) Uani 1 1 d . . . . .
H3 H 1.149002 0.584251 0.623635 0.066 Uiso 1 1 calc R U . . .
C4 C 1.1348(3) 0.5433(3) 0.5547(2) 0.0418(12) Uani 1 1 d . . . . .
H4 H 1.138456 0.590662 0.538930 0.050 Uiso 1 1 calc R U . . .
C5 C 1.1244(3) 0.4750(3) 0.52807(19) 0.0331(10) Uani 1 1 d . . . . .
C6 C 1.1192(3) 0.4672(2) 0.47591(16) 0.0261(8) Uani 1 1 d . . . . .
C7 C 1.1212(3) 0.5172(2) 0.43866(18) 0.0301(9) Uani 1 1 d . . . . .
C8 C 1.1273(3) 0.5985(3) 0.4358(3) 0.0482(15) Uani 1 1 d . . . . .
H8 H 1.131813 0.628724 0.464273 0.058 Uiso 1 1 calc R U . . .
C9 C 1.1266(4) 0.6306(3) 0.3925(3) 0.0565(17) Uani 1 1 d . . . . .
H9 H 1.131784 0.684175 0.390523 0.068 Uiso 1 1 calc R U . . .
C10 C 1.1182(3) 0.5867(3) 0.3491(3) 0.0545(17) Uani 1 1 d . . . . .
C11 C 1.1168(4) 0.6217(4) 0.3034(3) 0.073(2) Uani 1 1 d . . . . .
H11 H 1.122293 0.675302 0.301842 0.087 Uiso 1 1 calc R U . . .
C12 C 1.1082(5) 0.5821(5) 0.2630(3) 0.076(2) Uani 1 1 d . . . . .
H12 H 1.109006 0.607235 0.232926 0.091 Uiso 1 1 calc R U . . .
C13 C 1.0978(6) 0.5032(5) 0.2640(3) 0.074(2) Uani 1 1 d . . . . .
H13 H 1.089949 0.474808 0.234679 0.088 Uiso 1 1 calc R U . . .
C14 C 1.0990(5) 0.4669(4) 0.3083(2) 0.0579(16) Uani 1 1 d . . . . .
H14 H 1.091001 0.413456 0.309220 0.070 Uiso 1 1 calc R U . . .
C15 C 1.1114(3) 0.5070(3) 0.3501(2) 0.0426(12) Uani 1 1 d . . . . .
C16 C 1.1080(3) 0.3984(2) 0.41007(15) 0.0246(7) Uani 1 1 d . . . . .
C17 C 1.0978(3) 0.3318(2) 0.37723(15) 0.0268(8) Uani 1 1 d . . . . .
C18 C 1.1768(4) 0.3048(4) 0.3602(2) 0.0530(15) Uani 1 1 d . . . . .
H18 H 1.239725 0.325908 0.371016 0.064 Uiso 1 1 calc R U . . .
C19 C 1.1655(5) 0.2455(5) 0.3266(3) 0.075(2) Uani 1 1 d . . . . .
H19 H 1.220112 0.228018 0.313035 0.090 Uiso 1 1 calc R U . . .
C20 C 1.0740(5) 0.2121(5) 0.3132(3) 0.073(2) Uani 1 1 d . . . . .
H20 H 1.066966 0.168394 0.293008 0.087 Uiso 1 1 calc R U . . .
C21 C 0.9957(4) 0.2424(4) 0.3290(2) 0.0557(16) Uani 1 1 d . . . . .
H21 H 0.932200 0.222824 0.317446 0.067 Uiso 1 1 calc R U . . .
C22 C 1.0063(4) 0.3021(3) 0.3620(2) 0.0477(13) Uani 1 1 d . . . . .
H22 H 0.950881 0.321960 0.373884 0.057 Uiso 1 1 calc R U . . .
C23 C 0.9694(3) 0.2320(2) 0.46701(17) 0.0299(8) Uani 1 1 d . . . . .
C24 C 0.9081(4) 0.1709(3) 0.4393(2) 0.0436(12) Uani 1 1 d . . . . .
H24A H 0.850577 0.193767 0.419439 0.065 Uiso 1 1 calc R U . . .
H24B H 0.886699 0.134900 0.462216 0.065 Uiso 1 1 calc R U . . .
H24C H 0.947034 0.144206 0.418234 0.065 Uiso 1 1 calc R U . . .
C25 C 1.2508(3) 0.2470(2) 0.56566(16) 0.0277(8) Uani 1 1 d . . . . .
C26 C 1.3051(4) 0.1977(3) 0.60528(19) 0.0429(11) Uani 1 1 d . . . . .
H26A H 1.293816 0.144216 0.596605 0.064 Uiso 1 1 calc R U . . .
H26B H 1.281456 0.208083 0.635874 0.064 Uiso 1 1 calc R U . . .
H26C H 1.375407 0.208643 0.609104 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6172(3) 0.4692(3) 0.31759(14) 0.0267(8) Uani 1 1 d . . . . .
H27 H 0.613522 0.433865 0.291686 0.032 Uiso 1 1 calc R U . . .
C28 C 0.6205(3) 0.5457(3) 0.30729(15) 0.0318(9) Uani 1 1 d . . . . .
H28 H 0.619899 0.562617 0.274919 0.038 Uiso 1 1 calc R U . . .
C29 C 0.6247(3) 0.5973(2) 0.34502(15) 0.0293(8) Uani 1 1 d . . . . .
H29 H 0.626510 0.650145 0.338721 0.035 Uiso 1 1 calc R U . . .
C30 C 0.6263(3) 0.5712(2) 0.39214(14) 0.0237(7) Uani 1 1 d . . . . .
H30 H 0.629501 0.605709 0.418484 0.028 Uiso 1 1 calc R U . . .
C31 C 0.6231(2) 0.4931(2) 0.39988(12) 0.0178(6) Uani 1 1 d . . . . .
C32 C 0.6239(2) 0.45695(19) 0.44660(12) 0.0154(6) Uani 1 1 d . . . . .
C33 C 0.6255(2) 0.48333(18) 0.49325(12) 0.0152(6) Uani 1 1 d . . . . .
C34 C 0.6293(2) 0.55691(19) 0.51438(13) 0.0173(6) Uani 1 1 d . . . . .
H34 H 0.633432 0.600574 0.494911 0.021 Uiso 1 1 calc R U . . .
C35 C 0.6268(3) 0.5641(2) 0.56229(13) 0.0204(7) Uani 1 1 d . . . . .
H35 H 0.626268 0.613189 0.576192 0.025 Uiso 1 1 calc R U . . .
C36 C 0.6250(2) 0.4983(2) 0.59264(13) 0.0188(6) Uani 1 1 d . . . . .
C37 C 0.6276(3) 0.5064(2) 0.64315(14) 0.0241(7) Uani 1 1 d . . . . .
H37 H 0.627607 0.555706 0.656771 0.029 Uiso 1 1 calc R U . . .
C38 C 0.6300(3) 0.4445(3) 0.67287(14) 0.0280(8) Uani 1 1 d . . . . .
H38 H 0.631221 0.450913 0.706768 0.034 Uiso 1 1 calc R U . . .
C39 C 0.6305(3) 0.3717(3) 0.65302(14) 0.0279(8) Uani 1 1 d . . . . .
H39 H 0.632239 0.328760 0.673665 0.034 Uiso 1 1 calc R U . . .
C40 C 0.6286(3) 0.3614(2) 0.60361(14) 0.0242(7) Uani 1 1 d . . . . .
H40 H 0.629942 0.311809 0.590556 0.029 Uiso 1 1 calc R U . . .
C41 C 0.6247(2) 0.4246(2) 0.57315(12) 0.0174(6) Uani 1 1 d . . . . .
C42 C 0.6179(2) 0.35621(19) 0.49207(12) 0.0163(6) Uani 1 1 d . . . . .
C43 C 0.6128(3) 0.2756(2) 0.50588(13) 0.0190(6) Uani 1 1 d . . . . .
C44 C 0.5275(3) 0.2463(2) 0.51884(15) 0.0256(8) Uani 1 1 d . . . . .
H44 H 0.472671 0.278253 0.519835 0.031 Uiso 1 1 calc R U . . .
C45 C 0.5228(3) 0.1704(3) 0.53027(19) 0.0359(10) Uani 1 1 d . . . . .
H45 H 0.464546 0.150394 0.539270 0.043 Uiso 1 1 calc R U . . .
C46 C 0.6016(4) 0.1233(2) 0.5288(2) 0.0396(11) Uani 1 1 d . . . . .
H46 H 0.598146 0.071315 0.537052 0.048 Uiso 1 1 calc R U . . .
C47 C 0.6864(3) 0.1526(2) 0.5150(2) 0.0399(11) Uani 1 1 d . . . . .
H47 H 0.740388 0.120009 0.513127 0.048 Uiso 1 1 calc R U . . .
C48 C 0.6928(3) 0.2285(2) 0.50398(17) 0.0284(8) Uani 1 1 d . . . . .
H48 H 0.751307 0.248394 0.495181 0.034 Uiso 1 1 calc R U . . .
C49 C 0.7005(4) 0.2765(3) 0.31607(19) 0.0418(11) Uani 1 1 d . . . . .
C50 C 0.7187(6) 0.2370(5) 0.2700(3) 0.074(2) Uani 1 1 d . . . . .
H50A H 0.667703 0.251558 0.242947 0.111 Uiso 1 1 calc R U . . .
H50B H 0.717141 0.181948 0.274583 0.111 Uiso 1 1 calc R U . . .
H50C H 0.782968 0.251866 0.262637 0.111 Uiso 1 1 calc R U . . .
C51 C 0.4652(4) 0.2420(3) 0.38611(16) 0.0336(9) Uani 1 1 d . . . . .
C52 C 0.4026(6) 0.1759(3) 0.3951(2) 0.0612(18) Uani 1 1 d . . . . .
H52A H 0.383015 0.147975 0.364728 0.092 Uiso 1 1 calc R U . . .
H52B H 0.344076 0.194120 0.407153 0.092 Uiso 1 1 calc R U . . .
H52C H 0.439839 0.142299 0.419315 0.092 Uiso 1 1 calc R U . . .
C56 C 0.3985(7) 0.9325(5) 0.6303(4) 0.0348(18) Uani 0.584(6) 1 d . U P A 3
H56 H 0.401671 0.882772 0.613484 0.042 Uiso 0.584(6) 1 calc R U P A 3
Cl8 Cl 0.4648(2) 1.00144(13) 0.60238(10) 0.0520(8) Uani 0.584(6) 1 d . U P A 3
Cl9 Cl 0.27658(19) 0.96031(17) 0.62587(15) 0.0648(11) Uani 0.584(6) 1 d . U P A
3
C56A C 0.3505(17) 0.9143(11) 0.6440(8) 0.081(6) Uani 0.416(6) 1 d . U P A 4
H56A H 0.352241 0.862156 0.630093 0.097 Uiso 0.416(6) 1 calc R U P A 4
Cl8A Cl 0.3617(11) 0.9790(5) 0.5980(2) 0.182(7) Uani 0.416(6) 1 d . U P A 4
Cl9A Cl 0.2400(5) 0.9255(5) 0.6632(4) 0.144(4) Uani 0.416(6) 1 d . U P A 4
C53 C 0.1958(13) 0.5137(13) 0.7564(9) 0.064(9) Uani 0.151(3) 1 d D U P B 10
H53 H 0.207751 0.546965 0.728908 0.077 Uiso 0.151(3) 1 calc R U P B 10
Cl1 Cl 0.1657(12) 0.4223(9) 0.7347(6) 0.107(5) Uani 0.151(3) 1 d D U P B 10
Cl2 Cl 0.0994(12) 0.5503(15) 0.7825(9) 0.158(9) Uani 0.151(3) 1 d D U P B 10
Cl3 Cl 0.3019(10) 0.5103(12) 0.8005(5) 0.099(5) Uani 0.151(3) 1 d D U P B 10
C53A C 0.1863(12) 0.5455(7) 0.7989(5) 0.077(5) Uani 0.600(3) 1 d D U P C 11
H53A H 0.137823 0.549341 0.821746 0.092 Uiso 0.600(3) 1 calc R U P C 11
Cl1A Cl 0.1981(4) 0.4506(2) 0.78000(17) 0.1077(16) Uani 0.600(3) 1 d D U P C 11
Cl2A Cl 0.1495(3) 0.6008(2) 0.74651(13) 0.0811(10) Uani 0.600(3) 1 d D U P C 11
Cl3A Cl 0.3020(3) 0.5781(4) 0.8263(2) 0.143(3) Uani 0.600(3) 1 d D U P C 11
C53B C 0.2497(15) 0.5785(9) 0.8430(10) 0.111(10) Uani 0.249(3) 1 d D U P D 12
H53B H 0.218296 0.564765 0.871716 0.133 Uiso 0.249(3) 1 calc R U P D 12
Cl1B Cl 0.3551(11) 0.5237(8) 0.8418(6) 0.143(6) Uani 0.249(3) 1 d D U P D 12
Cl2B Cl 0.1684(13) 0.5629(10) 0.7888(8) 0.157(7) Uani 0.249(3) 1 d D U P D 12
Cl3B Cl 0.2837(8) 0.6744(5) 0.8455(4) 0.099(3) Uani 0.249(3) 1 d D U P D 12
C54 C 0.5933(5) 0.6768(4) 0.7465(2) 0.0302(15) Uani 0.753(4) 1 d D . P E 1
H54A H 0.554672 0.668722 0.713404 0.036 Uiso 0.753(4) 1 calc R U P E 1
Cl4 Cl 0.6293(2) 0.77222(10) 0.75209(7) 0.0576(6) Uani 0.753(4) 1 d D . P E 1
Cl5 Cl 0.52028(14) 0.65146(17) 0.78971(6) 0.0646(7) Uani 0.753(4) 1 d D . P E 1
Cl6 Cl 0.69725(14) 0.61873(11) 0.75298(7) 0.0487(5) Uani 0.753(4) 1 d D . P E 1
C54A C 0.5860(13) 0.6992(8) 0.7425(9) 0.060(11) Uani 0.247(4) 1 d D . P E 2
H54B H 0.549978 0.700476 0.708392 0.072 Uiso 0.247(4) 1 calc R U P E 2
Cl4A Cl 0.5214(8) 0.7474(9) 0.7822(5) 0.171(8) Uani 0.247(4) 1 d D . P E 2
Cl5A Cl 0.7045(10) 0.7353(9) 0.7461(4) 0.128(6) Uani 0.247(4) 1 d D . P E 2
Cl6A Cl 0.6022(8) 0.6063(4) 0.7640(3) 0.083(3) Uani 0.247(4) 1 d D . P E 2
C55 C 0.8186(9) 0.9136(8) 0.5353(6) 0.030(2) Uani 0.697(4) 1 d . . P F 5
H55A H 0.837870 0.859512 0.532045 0.036 Uiso 0.697(4) 1 calc R U P F 5
Cl10 Cl 0.89417(18) 0.97235(16) 0.50572(12) 0.0645(9) Uani 0.697(4) 1 d . . P F
5
Cl11 Cl 0.6972(4) 0.9263(4) 0.50698(18) 0.0674(12) Uani 0.697(4) 1 d . . P F 5
Cl12 Cl 0.8304(3) 0.9367(2) 0.59578(9) 0.0945(13) Uani 0.697(4) 1 d . . P F 5
C55A C 0.840(2) 0.9241(18) 0.5282(13) 0.029(5) Uani 0.303(4) 1 d . . P F 6
H55B H 0.859903 0.870206 0.535149 0.035 Uiso 0.303(4) 1 calc R U P F 6
Cl13 Cl 0.8755(5) 0.9461(3) 0.4752(2) 0.0640(17) Uani 0.303(4) 1 d . . P F 6
Cl14 Cl 0.8981(4) 0.9768(3) 0.5772(2) 0.0601(16) Uani 0.303(4) 1 d . . P F 6
Cl15 Cl 0.7118(9) 0.9280(8) 0.5267(5) 0.072(3) Uani 0.303(4) 1 d . . P F 6
C57 C 0.9716(14) 0.8539(10) 0.3832(7) 0.046(4) Uani 0.53(2) 1 d . . P G 8
H57 H 0.927148 0.833321 0.404997 0.055 Uiso 0.53(2) 1 calc R U P G 8
Cl21 Cl 0.9498(5) 0.8026(4) 0.3277(3) 0.0601(15) Uani 0.53(2) 1 d . . P G 8
Cl20 Cl 0.9427(5) 0.9499(5) 0.37226(16) 0.0468(15) Uani 0.53(2) 1 d . . P G 8
Cl19 Cl 1.0894(7) 0.8447(4) 0.4122(5) 0.078(2) Uani 0.53(2) 1 d . . P G 8
C57A C 0.9588(17) 0.8315(14) 0.3700(8) 0.049(5) Uani 0.47(2) 1 d . . P G 9
H57A H 0.925275 0.804859 0.394368 0.059 Uiso 0.47(2) 1 calc R U P G 9
Cl18 Cl 0.9112(9) 0.9226(8) 0.3605(5) 0.069(3) Uani 0.47(2) 1 d . . P G 9
Cl17 Cl 0.9411(8) 0.7804(9) 0.3159(4) 0.078(2) Uani 0.47(2) 1 d . . P G 9
Cl16 Cl 1.0899(8) 0.8347(6) 0.3920(6) 0.082(2) Uani 0.47(2) 1 d . . P G 9


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.941(3) . ?
Cu1 O3 1.954(3) . ?
Cu1 N2 1.982(3) . ?
Cu1 N1 2.009(4) . ?
Cu2 O5 1.941(3) . ?
Cu2 O7 1.971(3) . ?
Cu2 N5 1.999(3) . ?
Cu2 N4 2.016(3) . ?
O1 C23 1.276(5) . ?
O2 C23 1.243(5) . ?
O3 C25 1.295(5) . ?
O4 C25 1.235(5) . ?
O5 C49 1.258(6) . ?
O6 C49 1.226(6) . ?
O7 C51 1.284(6) . ?
Cl7 C56 1.763(10) . ?
Cl7 C56A 1.767(19) . ?
O8 C51 1.242(6) . ?
N1 C5 1.341(6) . ?
N1 C1 1.358(6) . ?
N2 C16 1.326(5) . ?
N2 C6 1.380(5) . ?
N3 C16 1.381(5) . ?
N3 C7 1.402(6) . ?
N3 C15 1.418(6) . ?
N4 C27 1.341(5) . ?
N4 C31 1.351(5) . ?
N5 C42 1.321(4) . ?
N5 C32 1.374(4) . ?
N6 C42 1.385(4) . ?
N6 C33 1.398(4) . ?
N6 C41 1.421(4) . ?
C1 C2 1.383(8) . ?
C2 C3 1.357(10) . ?
C3 C4 1.391(9) . ?
C4 C5 1.411(6) . ?
C5 C6 1.452(7) . ?
C6 C7 1.367(6) . ?
C7 C8 1.441(6) . ?
C8 C9 1.333(9) . ?
C9 C10 1.428(10) . ?
C10 C15 1.410(8) . ?
C10 C11 1.415(9) . ?
C11 C12 1.315(12) . ?
C12 C13 1.401(11) . ?
C13 C14 1.391(8) . ?
C14 C15 1.351(9) . ?
C16 C17 1.482(6) . ?
C17 C18 1.348(7) . ?
C17 C22 1.373(6) . ?
C18 C19 1.397(8) . ?
C19 C20 1.392(9) . ?
C20 C21 1.346(9) . ?
C21 C22 1.391(8) . ?
C23 C24 1.506(6) . ?
C25 C26 1.508(6) . ?
C27 C28 1.382(6) . ?
C28 C29 1.386(6) . ?
C29 C30 1.390(5) . ?
C30 C31 1.398(5) . ?
C31 C32 1.450(5) . ?
C32 C33 1.379(5) . ?
C33 C34 1.424(5) . ?
C34 C35 1.349(5) . ?
C35 C36 1.439(5) . ?
C36 C41 1.410(5) . ?
C36 C37 1.411(5) . ?
C37 C38 1.368(6) . ?
C38 C39 1.400(6) . ?
C39 C40 1.386(5) . ?
C40 C41 1.398(5) . ?
C42 C43 1.478(5) . ?
C43 C44 1.389(5) . ?
C43 C48 1.392(5) . ?
C44 C45 1.381(6) . ?
C45 C46 1.376(6) . ?
C46 C47 1.391(7) . ?
C47 C48 1.381(6) . ?
C49 C50 1.520(7) . ?
C51 C52 1.499(7) . ?
C56 Cl9 1.741(10) . ?
C56 Cl8 1.778(10) . ?
C56A Cl9A 1.71(3) . ?
C56A Cl8A 1.74(3) . ?
C53 Cl2 1.743(15) . ?
C53 Cl1 1.749(15) . ?
C53 Cl3 1.757(15) . ?
C53A Cl3A 1.756(13) . ?
C53A Cl2A 1.763(11) . ?
C53A Cl1A 1.770(14) . ?
C53B Cl3B 1.754(16) . ?
C53B Cl1B 1.755(16) . ?
C53B Cl2B 1.756(16) . ?
C54 Cl5 1.751(6) . ?
C54 Cl6 1.751(7) . ?
C54 Cl4 1.757(8) . ?
C54A Cl5A 1.747(15) . ?
C54A Cl6A 1.749(14) . ?
C54A Cl4A 1.752(15) . ?
C55 Cl12 1.718(16) . ?
C55 Cl11 1.751(16) . ?
C55 Cl10 1.768(9) . ?
C55A Cl13 1.68(3) . ?
C55A Cl14 1.74(4) . ?
C55A Cl15 1.77(3) . ?
C57 Cl19 1.707(19) . ?
C57 Cl20 1.757(19) . ?
C57 Cl21 1.777(17) . ?
C57A Cl17 1.740(19) . ?
C57A Cl18 1.74(2) . ?
C57A Cl16 1.82(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O3 91.65(14) . . ?
O1 Cu1 N2 99.35(13) . . ?
O3 Cu1 N2 160.45(13) . . ?
O1 Cu1 N1 163.61(13) . . ?
O3 Cu1 N1 92.91(16) . . ?
N2 Cu1 N1 81.06(15) . . ?
O5 Cu2 O7 89.99(14) . . ?
O5 Cu2 N5 171.23(13) . . ?
O7 Cu2 N5 96.89(12) . . ?
O5 Cu2 N4 93.78(13) . . ?
O7 Cu2 N4 164.63(14) . . ?
N5 Cu2 N4 81.00(12) . . ?
C23 O1 Cu1 104.1(3) . . ?
C25 O3 Cu1 104.9(3) . . ?
C49 O5 Cu2 106.2(3) . . ?
C51 O7 Cu2 101.7(3) . . ?
C5 N1 C1 120.2(4) . . ?
C5 N1 Cu1 115.9(3) . . ?
C1 N1 Cu1 123.9(4) . . ?
C16 N2 C6 107.8(3) . . ?
C16 N2 Cu1 138.7(3) . . ?
C6 N2 Cu1 113.4(3) . . ?
C16 N3 C7 107.2(4) . . ?
C16 N3 C15 131.3(4) . . ?
C7 N3 C15 121.5(4) . . ?
C27 N4 C31 119.3(3) . . ?
C27 N4 Cu2 125.1(3) . . ?
C31 N4 Cu2 115.5(2) . . ?
C42 N5 C32 109.0(3) . . ?
C42 N5 Cu2 137.8(2) . . ?
C32 N5 Cu2 113.0(2) . . ?
C42 N6 C33 107.6(3) . . ?
C42 N6 C41 130.9(3) . . ?
C33 N6 C41 121.5(3) . . ?
N1 C1 C2 121.6(6) . . ?
C3 C2 C1 118.6(6) . . ?
C2 C3 C4 121.1(5) . . ?
C3 C4 C5 118.0(6) . . ?
N1 C5 C4 120.4(5) . . ?
N1 C5 C6 113.1(4) . . ?
C4 C5 C6 126.4(5) . . ?
C7 C6 N2 109.4(4) . . ?
C7 C6 C5 134.2(4) . . ?
N2 C6 C5 116.4(4) . . ?
C6 C7 N3 106.0(4) . . ?
C6 C7 C8 133.9(5) . . ?
N3 C7 C8 120.1(5) . . ?
C9 C8 C7 118.8(6) . . ?
C8 C9 C10 121.7(5) . . ?
C15 C10 C11 117.5(7) . . ?
C15 C10 C9 121.4(5) . . ?
C11 C10 C9 121.0(6) . . ?
C12 C11 C10 121.8(7) . . ?
C11 C12 C13 120.4(7) . . ?
C14 C13 C12 119.3(8) . . ?
C15 C14 C13 120.5(7) . . ?
C14 C15 C10 120.3(5) . . ?
C14 C15 N3 123.2(5) . . ?
C10 C15 N3 116.4(6) . . ?
N2 C16 N3 109.6(4) . . ?
N2 C16 C17 124.2(3) . . ?
N3 C16 C17 126.2(4) . . ?
C18 C17 C22 121.0(5) . . ?
C18 C17 C16 119.8(4) . . ?
C22 C17 C16 119.1(4) . . ?
C17 C18 C19 119.5(5) . . ?
C20 C19 C18 119.8(6) . . ?
C21 C20 C19 119.2(6) . . ?
C20 C21 C22 120.9(5) . . ?
C17 C22 C21 119.2(5) . . ?
O2 C23 O1 121.5(4) . . ?
O2 C23 C24 120.3(4) . . ?
O1 C23 C24 118.2(4) . . ?
O4 C25 O3 121.7(4) . . ?
O4 C25 C26 122.6(4) . . ?
O3 C25 C26 115.6(4) . . ?
N4 C27 C28 122.3(4) . . ?
C27 C28 C29 118.8(4) . . ?
C28 C29 C30 119.6(4) . . ?
C29 C30 C31 118.5(4) . . ?
N4 C31 C30 121.6(3) . . ?
N4 C31 C32 113.2(3) . . ?
C30 C31 C32 125.2(3) . . ?
N5 C32 C33 108.7(3) . . ?
N5 C32 C31 117.1(3) . . ?
C33 C32 C31 134.2(3) . . ?
C32 C33 N6 105.9(3) . . ?
C32 C33 C34 133.8(3) . . ?
N6 C33 C34 120.3(3) . . ?
C35 C34 C33 119.4(3) . . ?
C34 C35 C36 120.9(3) . . ?
C41 C36 C37 118.5(3) . . ?
C41 C36 C35 121.1(3) . . ?
C37 C36 C35 120.4(3) . . ?
C38 C37 C36 121.3(4) . . ?
C37 C38 C39 119.6(4) . . ?
C40 C39 C38 120.9(4) . . ?
C39 C40 C41 119.5(4) . . ?
C40 C41 C36 120.3(3) . . ?
C40 C41 N6 123.1(3) . . ?
C36 C41 N6 116.7(3) . . ?
N5 C42 N6 108.9(3) . . ?
N5 C42 C43 123.5(3) . . ?
N6 C42 C43 127.6(3) . . ?
C44 C43 C48 120.0(3) . . ?
C44 C43 C42 120.3(3) . . ?
C48 C43 C42 119.6(3) . . ?
C45 C44 C43 119.7(4) . . ?
C46 C45 C44 120.7(4) . . ?
C45 C46 C47 119.5(4) . . ?
C48 C47 C46 120.6(4) . . ?
C47 C48 C43 119.5(4) . . ?
O6 C49 O5 122.8(5) . . ?
O6 C49 C50 122.5(5) . . ?
O5 C49 C50 114.7(5) . . ?
O8 C51 O7 121.8(4) . . ?
O8 C51 C52 121.6(5) . . ?
O7 C51 C52 116.6(5) . . ?
Cl9 C56 Cl7 109.6(6) . . ?
Cl9 C56 Cl8 109.8(5) . . ?
Cl7 C56 Cl8 109.8(5) . . ?
Cl9A C56A Cl8A 110.1(10) . . ?
Cl9A C56A Cl7 112.5(13) . . ?
Cl8A C56A Cl7 110.6(15) . . ?
Cl2 C53 Cl1 109.3(12) . . ?
Cl2 C53 Cl3 109.2(12) . . ?
Cl1 C53 Cl3 109.6(13) . . ?
Cl3A C53A Cl2A 107.5(8) . . ?
Cl3A C53A Cl1A 108.6(9) . . ?
Cl2A C53A Cl1A 107.8(8) . . ?
Cl3B C53B Cl1B 108.3(12) . . ?
Cl3B C53B Cl2B 108.4(13) . . ?
Cl1B C53B Cl2B 108.3(13) . . ?
Cl5 C54 Cl6 109.6(4) . . ?
Cl5 C54 Cl4 111.8(4) . . ?
Cl6 C54 Cl4 109.6(4) . . ?
Cl5A C54A Cl6A 104.8(11) . . ?
Cl5A C54A Cl4A 110.9(15) . . ?
Cl6A C54A Cl4A 106.7(12) . . ?
Cl12 C55 Cl11 110.2(7) . . ?
Cl12 C55 Cl10 110.5(8) . . ?
Cl11 C55 Cl10 108.1(8) . . ?
Cl13 C55A Cl14 114.1(13) . . ?
Cl13 C55A Cl15 114(2) . . ?
Cl14 C55A Cl15 109.3(18) . . ?
Cl19 C57 Cl20 110.3(7) . . ?
Cl19 C57 Cl21 112.3(13) . . ?
Cl20 C57 Cl21 109.8(10) . . ?
Cl17 C57A Cl18 110.5(12) . . ?
Cl17 C57A Cl16 107.6(13) . . ?
Cl18 C57A Cl16 110.7(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -1.4(6) . . . . ?
Cu1 N1 C1 C2 178.0(3) . . . . ?
N1 C1 C2 C3 -0.9(7) . . . . ?
C1 C2 C3 C4 2.8(7) . . . . ?
C2 C3 C4 C5 -2.3(7) . . . . ?
C1 N1 C5 C4 1.9(6) . . . . ?
Cu1 N1 C5 C4 -177.6(3) . . . . ?
C1 N1 C5 C6 -178.9(3) . . . . ?
Cu1 N1 C5 C6 1.7(4) . . . . ?
C3 C4 C5 N1 -0.1(6) . . . . ?
C3 C4 C5 C6 -179.2(4) . . . . ?
C16 N2 C6 C7 0.3(4) . . . . ?
Cu1 N2 C6 C7 178.6(2) . . . . ?
C16 N2 C6 C5 -179.4(3) . . . . ?
Cu1 N2 C6 C5 -1.1(4) . . . . ?
N1 C5 C6 C7 -179.9(4) . . . . ?
C4 C5 C6 C7 -0.8(7) . . . . ?
N1 C5 C6 N2 -0.3(5) . . . . ?
C4 C5 C6 N2 178.8(4) . . . . ?
N2 C6 C7 N3 -0.5(4) . . . . ?
C5 C6 C7 N3 179.2(4) . . . . ?
N2 C6 C7 C8 178.8(4) . . . . ?
C5 C6 C7 C8 -1.6(8) . . . . ?
C16 N3 C7 C6 0.5(4) . . . . ?
C15 N3 C7 C6 178.0(4) . . . . ?
C16 N3 C7 C8 -178.9(4) . . . . ?
C15 N3 C7 C8 -1.4(6) . . . . ?
C6 C7 C8 C9 -179.2(5) . . . . ?
N3 C7 C8 C9 -0.1(6) . . . . ?
C7 C8 C9 C10 1.1(7) . . . . ?
C8 C9 C10 C15 -0.8(8) . . . . ?
C8 C9 C10 C11 179.5(5) . . . . ?
C15 C10 C11 C12 1.0(9) . . . . ?
C9 C10 C11 C12 -179.3(6) . . . . ?
C10 C11 C12 C13 1.4(11) . . . . ?
C11 C12 C13 C14 -1.5(12) . . . . ?
C12 C13 C14 C15 -0.9(11) . . . . ?
C13 C14 C15 C10 3.4(9) . . . . ?
C13 C14 C15 N3 -179.2(6) . . . . ?
C11 C10 C15 C14 -3.4(8) . . . . ?
C9 C10 C15 C14 176.9(5) . . . . ?
C11 C10 C15 N3 179.0(4) . . . . ?
C9 C10 C15 N3 -0.7(7) . . . . ?
C16 N3 C15 C14 1.1(8) . . . . ?
C7 N3 C15 C14 -175.8(5) . . . . ?
C16 N3 C15 C10 178.6(4) . . . . ?
C7 N3 C15 C10 1.7(6) . . . . ?
C6 N2 C16 N3 0.0(4) . . . . ?
Cu1 N2 C16 N3 -177.6(3) . . . . ?
C6 N2 C16 C17 -179.1(3) . . . . ?
Cu1 N2 C16 C17 3.4(6) . . . . ?
C7 N3 C16 N2 -0.3(4) . . . . ?
C15 N3 C16 N2 -177.5(4) . . . . ?
C7 N3 C16 C17 178.7(4) . . . . ?
C15 N3 C16 C17 1.6(7) . . . . ?
N2 C16 C17 C18 -103.0(6) . . . . ?
N3 C16 C17 C18 78.1(6) . . . . ?
N2 C16 C17 C22 81.4(6) . . . . ?
N3 C16 C17 C22 -97.5(5) . . . . ?
C22 C17 C18 C19 -0.1(10) . . . . ?
C16 C17 C18 C19 -175.5(6) . . . . ?
C17 C18 C19 C20 -3.6(13) . . . . ?
C18 C19 C20 C21 6.6(14) . . . . ?
C19 C20 C21 C22 -5.9(13) . . . . ?
C18 C17 C22 C21 0.8(9) . . . . ?
C16 C17 C22 C21 176.3(5) . . . . ?
C20 C21 C22 C17 2.3(11) . . . . ?
Cu1 O1 C23 O2 2.5(5) . . . . ?
Cu1 O1 C23 C24 -178.1(4) . . . . ?
Cu1 O3 C25 O4 0.9(5) . . . . ?
Cu1 O3 C25 C26 -179.4(3) . . . . ?
C31 N4 C27 C28 0.8(6) . . . . ?
Cu2 N4 C27 C28 176.4(3) . . . . ?
N4 C27 C28 C29 -0.8(7) . . . . ?
C27 C28 C29 C30 0.5(7) . . . . ?
C28 C29 C30 C31 -0.3(6) . . . . ?
C27 N4 C31 C30 -0.6(5) . . . . ?
Cu2 N4 C31 C30 -176.6(3) . . . . ?
C27 N4 C31 C32 179.5(3) . . . . ?
Cu2 N4 C31 C32 3.6(4) . . . . ?
C29 C30 C31 N4 0.4(6) . . . . ?
C29 C30 C31 C32 -179.8(4) . . . . ?
C42 N5 C32 C33 0.2(4) . . . . ?
Cu2 N5 C32 C33 175.9(2) . . . . ?
C42 N5 C32 C31 -178.1(3) . . . . ?
Cu2 N5 C32 C31 -2.5(4) . . . . ?
N4 C31 C32 N5 -0.7(4) . . . . ?
C30 C31 C32 N5 179.5(3) . . . . ?
N4 C31 C32 C33 -178.5(3) . . . . ?
C30 C31 C32 C33 1.7(6) . . . . ?
N5 C32 C33 N6 -0.1(4) . . . . ?
C31 C32 C33 N6 177.8(3) . . . . ?
N5 C32 C33 C34 -179.6(3) . . . . ?
C31 C32 C33 C34 -1.7(7) . . . . ?
C42 N6 C33 C32 -0.1(3) . . . . ?
C41 N6 C33 C32 178.4(3) . . . . ?
C42 N6 C33 C34 179.5(3) . . . . ?
C41 N6 C33 C34 -2.0(5) . . . . ?
C32 C33 C34 C35 177.9(4) . . . . ?
N6 C33 C34 C35 -1.6(5) . . . . ?
C33 C34 C35 C36 2.9(5) . . . . ?
C34 C35 C36 C41 -0.7(5) . . . . ?
C34 C35 C36 C37 176.7(3) . . . . ?
C41 C36 C37 C38 0.2(5) . . . . ?
C35 C36 C37 C38 -177.3(4) . . . . ?
C36 C37 C38 C39 0.4(6) . . . . ?
C37 C38 C39 C40 -0.1(6) . . . . ?
C38 C39 C40 C41 -0.9(6) . . . . ?
C39 C40 C41 C36 1.5(5) . . . . ?
C39 C40 C41 N6 -179.5(3) . . . . ?
C37 C36 C41 C40 -1.1(5) . . . . ?
C35 C36 C41 C40 176.3(3) . . . . ?
C37 C36 C41 N6 179.8(3) . . . . ?
C35 C36 C41 N6 -2.8(5) . . . . ?
C42 N6 C41 C40 3.0(6) . . . . ?
C33 N6 C41 C40 -175.0(3) . . . . ?
C42 N6 C41 C36 -177.9(3) . . . . ?
C33 N6 C41 C36 4.1(4) . . . . ?
C32 N5 C42 N6 -0.3(4) . . . . ?
Cu2 N5 C42 N6 -174.3(3) . . . . ?
C32 N5 C42 C43 179.8(3) . . . . ?
Cu2 N5 C42 C43 5.7(6) . . . . ?
C33 N6 C42 N5 0.2(4) . . . . ?
C41 N6 C42 N5 -178.0(3) . . . . ?
C33 N6 C42 C43 -179.8(3) . . . . ?
C41 N6 C42 C43 1.9(6) . . . . ?
N5 C42 C43 C44 -108.5(4) . . . . ?
N6 C42 C43 C44 71.6(5) . . . . ?
N5 C42 C43 C48 69.0(5) . . . . ?
N6 C42 C43 C48 -111.0(4) . . . . ?
C48 C43 C44 C45 0.6(6) . . . . ?
C42 C43 C44 C45 178.1(4) . . . . ?
C43 C44 C45 C46 -0.3(7) . . . . ?
C44 C45 C46 C47 -0.8(8) . . . . ?
C45 C46 C47 C48 1.5(9) . . . . ?
C46 C47 C48 C43 -1.2(8) . . . . ?
C44 C43 C48 C47 0.1(7) . . . . ?
C42 C43 C48 C47 -177.4(4) . . . . ?
Cu2 O5 C49 O6 -6.5(7) . . . . ?
Cu2 O5 C49 C50 172.9(5) . . . . ?
Cu2 O7 C51 O8 0.7(5) . . . . ?
Cu2 O7 C51 C52 -179.0(4) . . . . ?

_refine_diff_density_max         1.485
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.120

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DC22177_a
_database_code_depnum_ccdc_archive 'CCDC 2284389'
loop_
_audit_author_name
_audit_author_address
'Michael Kirchner'
;Justus Liebig University Giessen
Germany
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H72 Cl12 Fe4 N12'
_chemical_formula_weight         2006.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.6450(18)
_cell_length_b                   20.687(3)
_cell_length_c                   15.733(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.910(6)
_cell_angle_gamma                90
_cell_volume                     4323.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    7400
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             2044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    1.085
_shelx_estimated_absorpt_T_min   0.647
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6202
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            93776
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.874
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             21460
_reflns_number_gt                20140
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²+5.0057P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.074(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21460
_refine_ls_number_parameters     1140
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.20706(5) 0.81653(3) -0.17914(4) 0.01547(13) Uani 1 1 d . . . . .
Fe2 Fe 0.70223(5) 0.31702(3) 0.69654(4) 0.01495(12) Uani 1 1 d . . . . .
Fe3 Fe 0.91703(6) -0.01543(4) 0.41930(5) 0.02431(16) Uani 1 1 d . . . . .
Cl1 Cl -0.26468(9) 0.89123(6) -0.29618(8) 0.0242(2) Uani 1 1 d . . . . .
N1 N -0.2870(3) 0.86450(19) -0.1069(3) 0.0183(7) Uani 1 1 d . . . . .
Cl2 Cl -0.32870(8) 0.74033(6) -0.24113(8) 0.0234(2) Uani 1 1 d . . . . .
Cl3 Cl 0.80846(8) 0.39666(5) 0.77970(8) 0.0212(2) Uani 1 1 d . . . . .
Cl4 Cl 0.77419(9) 0.23467(6) 0.79774(8) 0.0225(2) Uani 1 1 d . . . . .
Cl5 Cl 0.91114(17) 0.07883(9) 0.47842(14) 0.0549(5) Uani 1 1 d . . . . .
Cl6 Cl 0.77212(10) -0.03519(8) 0.30150(11) 0.0366(3) Uani 1 1 d . . . . .
Cl7 Cl 0.94710(12) -0.08849(9) 0.52912(12) 0.0439(4) Uani 1 1 d . . . . .
Cl8 Cl 1.03381(10) -0.01675(8) 0.36698(11) 0.0370(3) Uani 1 1 d . . . . .
N2 N -0.1007(3) 0.8869(2) -0.0885(3) 0.0178(7) Uani 1 1 d . . . . .
N3 N 0.0212(3) 0.95247(19) 0.0013(3) 0.0172(7) Uani 1 1 d . . . . .
N4 N -0.1159(3) 0.76855(19) -0.2391(3) 0.0177(7) Uani 1 1 d . . . . .
N5 N -0.1115(3) 0.75008(19) -0.0708(3) 0.0159(7) Uani 1 1 d . . . . .
N6 N -0.0259(3) 0.68556(19) 0.0485(3) 0.0161(7) Uani 1 1 d . . . . .
N7 N 0.6001(3) 0.34099(19) 0.7600(3) 0.0176(7) Uani 1 1 d . . . . .
N8 N 0.5972(3) 0.38615(18) 0.6001(3) 0.0145(7) Uani 1 1 d . . . . .
N9 N 0.4963(3) 0.45136(19) 0.4894(3) 0.0154(7) Uani 1 1 d . . . . .
N10 N 0.7921(3) 0.2941(2) 0.6202(3) 0.0187(8) Uani 1 1 d . . . . .
N11 N 0.6101(3) 0.2491(2) 0.5902(3) 0.0191(8) Uani 1 1 d . . . . .
N12 N 0.5022(3) 0.1833(2) 0.4871(3) 0.0204(8) Uani 1 1 d . . . . .
C1 C -0.3854(4) 0.8564(3) -0.1310(4) 0.0242(10) Uani 1 1 d . . . . .
H1 H -0.418876 0.821425 -0.171242 0.029 Uiso 1 1 calc R U . . .
C2 C -0.4409(4) 0.8964(3) -0.1000(4) 0.0268(10) Uani 1 1 d . . . . .
H2 H -0.510527 0.888684 -0.117857 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2525(4) 1.0899(3) 0.0908(4) 0.0279(11) Uani 1 1 d . . . . .
H12 H 0.303730 1.121970 0.110604 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2443(4) 1.0470(3) 0.0193(4) 0.0313(12) Uani 1 1 d . . . . .
H13 H 0.290498 1.049645 -0.008556 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1687(4) 1.0004(3) -0.0112(4) 0.0262(10) Uani 1 1 d . . . . .
H14 H 0.161896 0.971845 -0.060793 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1035(4) 0.9962(2) 0.0318(3) 0.0201(9) Uani 1 1 d . . . . .
C16 C -0.0066(3) 0.9057(2) -0.0670(3) 0.0165(8) Uani 1 1 d . . . . .
C17 C 0.0603(3) 0.8734(2) -0.1025(3) 0.0175(8) Uani 1 1 d . . . . .
C18 C 0.0447(4) 0.8794(2) -0.1953(3) 0.0216(9) Uani 1 1 d . . . . .
H18 H -0.006770 0.907054 -0.236443 0.026 Uiso 1 1 calc R U . . .
C19 C 0.1047(4) 0.8448(3) -0.2279(4) 0.0272(10) Uani 1 1 d . . . . .
H19 H 0.094017 0.848475 -0.291592 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1805(4) 0.8046(3) -0.1675(4) 0.0256(10) Uani 1 1 d . . . . .
H20 H 0.221778 0.781144 -0.189743 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1957(4) 0.7990(3) -0.0748(4) 0.0247(10) Uani 1 1 d . . . . .
H21 H 0.246534 0.770893 -0.034036 0.030 Uiso 1 1 calc R U . . .
C22 C 0.1376(4) 0.8340(2) -0.0407(3) 0.0203(9) Uani 1 1 d . . . . .
H22 H 0.149966 0.831261 0.023463 0.024 Uiso 1 1 calc R U . . .
C3 C -0.3922(4) 0.9482(3) -0.0420(4) 0.0264(10) Uani 1 1 d . . . . .
H3 H -0.428499 0.977131 -0.020767 0.032 Uiso 1 1 calc R U . . .
C23 C -0.1319(4) 0.7756(3) -0.3286(3) 0.0232(10) Uani 1 1 d . . . . .
H23 H -0.178129 0.807639 -0.365199 0.028 Uiso 1 1 calc R U . . .
C24 C -0.0836(4) 0.7379(3) -0.3704(3) 0.0281(11) Uani 1 1 d . . . . .
H24 H -0.098544 0.743159 -0.434945 0.034 Uiso 1 1 calc R U . . .
C25 C -0.0136(4) 0.6927(3) -0.3166(4) 0.0258(10) Uani 1 1 d . . . . .
H25 H 0.020968 0.666703 -0.343377 0.031 Uiso 1 1 calc R U . . .
C26 C 0.0055(4) 0.6859(2) -0.2226(3) 0.0215(9) Uani 1 1 d . . . . .
H26 H 0.054110 0.655638 -0.184104 0.026 Uiso 1 1 calc R U . . .
C27 C -0.0474(3) 0.7241(2) -0.1854(3) 0.0160(8) Uani 1 1 d . . . . .
C28 C -0.0418(3) 0.7169(2) -0.0916(3) 0.0164(8) Uani 1 1 d . . . . .
C29 C 0.0143(3) 0.6775(2) -0.0166(3) 0.0148(8) Uani 1 1 d . . . . .
C30 C 0.0980(3) 0.6355(2) 0.0042(3) 0.0188(9) Uani 1 1 d . . . . .
H30 H 0.132969 0.635017 -0.034799 0.023 Uiso 1 1 calc R U . . .
C31 C 0.1271(4) 0.5966(2) 0.0794(4) 0.0222(10) Uani 1 1 d . . . . .
H31 H 0.182606 0.568271 0.093205 0.027 Uiso 1 1 calc R U . . .
C32 C 0.0755(4) 0.5972(2) 0.1392(3) 0.0220(10) Uani 1 1 d . . . . .
C33 C 0.0013(3) 0.6438(2) 0.1274(3) 0.0193(9) Uani 1 1 d . . . . .
C34 C -0.0446(4) 0.6466(3) 0.1897(4) 0.0277(11) Uani 1 1 d . . . . .
H34 H -0.093533 0.678811 0.182498 0.033 Uiso 1 1 calc R U . . .
C35 C -0.0182(4) 0.6022(3) 0.2611(4) 0.0342(13) Uani 1 1 d . . . . .
H35 H -0.048690 0.604401 0.303658 0.041 Uiso 1 1 calc R U . . .
C36 C 0.0527(4) 0.5540(3) 0.2722(4) 0.0325(12) Uani 1 1 d . . . . .
H36 H 0.069299 0.523215 0.321201 0.039 Uiso 1 1 calc R U . . .
C37 C 0.0981(4) 0.5514(2) 0.2122(4) 0.0252(10) Uani 1 1 d . . . . .
H37 H 0.145843 0.518306 0.219573 0.030 Uiso 1 1 calc R U . . .
C38 C -0.1012(3) 0.7315(2) 0.0137(3) 0.0173(8) Uani 1 1 d . . . . .
C39 C -0.1539(4) 0.7621(3) 0.0644(3) 0.0209(9) Uani 1 1 d . . . . .
C40 C -0.1039(4) 0.8092(3) 0.1306(3) 0.0250(10) Uani 1 1 d . . . . .
H40 H -0.035442 0.818858 0.145593 0.030 Uiso 1 1 calc R U . . .
C41 C -0.1543(5) 0.8419(3) 0.1748(4) 0.0307(12) Uani 1 1 d . . . . .
H41 H -0.119803 0.873455 0.221161 0.037 Uiso 1 1 calc R U . . .
C42 C -0.2553(5) 0.8288(3) 0.1514(4) 0.0345(13) Uani 1 1 d . . . . .
H42 H -0.290262 0.852201 0.180400 0.041 Uiso 1 1 calc R U . . .
C43 C -0.3042(4) 0.7817(3) 0.0863(4) 0.0351(13) Uani 1 1 d . . . . .
H43 H -0.372517 0.771930 0.072100 0.042 Uiso 1 1 calc R U . . .
C44 C -0.2554(4) 0.7484(3) 0.0410(4) 0.0286(11) Uani 1 1 d . . . . .
H44 H -0.290122 0.716725 -0.005082 0.034 Uiso 1 1 calc R U . . .
C45 C 0.6107(4) 0.3189(3) 0.8433(3) 0.0250(9) Uani 1 1 d . . . . .
H45 H 0.655315 0.283750 0.870252 0.030 Uiso 1 1 calc R U . . .
C46 C 0.5600(4) 0.3447(3) 0.8923(4) 0.0270(10) Uani 1 1 d . . . . .
H46 H 0.568004 0.327053 0.950776 0.032 Uiso 1 1 calc R U . . .
C47 C 0.4972(4) 0.3969(3) 0.8534(4) 0.0269(10) Uani 1 1 d . . . . .
H47 H 0.463034 0.416773 0.886158 0.032 Uiso 1 1 calc R U . . .
C48 C 0.4843(4) 0.4203(2) 0.7666(3) 0.0215(9) Uani 1 1 d . . . . .
H48 H 0.440907 0.455938 0.739200 0.026 Uiso 1 1 calc R U . . .
C49 C 0.5355(3) 0.3910(2) 0.7199(3) 0.0174(8) Uani 1 1 d . . . . .
C50 C 0.5284(3) 0.4108(2) 0.6297(3) 0.0163(8) Uani 1 1 d . . . . .
C51 C 0.4624(3) 0.4506(2) 0.5598(3) 0.0160(8) Uani 1 1 d . . . . .
C52 C 0.3724(3) 0.4848(2) 0.5469(4) 0.0211(9) Uani 1 1 d . . . . .
H52 H 0.343140 0.479858 0.590192 0.025 Uiso 1 1 calc R U . . .
C53 C 0.3301(4) 0.5240(2) 0.4721(4) 0.0232(10) Uani 1 1 d . . . . .
H53 H 0.269564 0.546113 0.462196 0.028 Uiso 1 1 calc R U . . .
C54 C 0.3741(3) 0.5333(2) 0.4071(3) 0.0204(9) Uani 1 1 d . . . . .
C55 C 0.3366(4) 0.5804(2) 0.3368(4) 0.0256(11) Uani 1 1 d . . . . .
H55 H 0.282235 0.607197 0.332848 0.031 Uiso 1 1 calc R U . . .
C56 C 0.3779(4) 0.5883(3) 0.2735(4) 0.0271(11) Uani 1 1 d . . . . .
H56 H 0.351140 0.619857 0.225479 0.033 Uiso 1 1 calc R U . . .
C57 C 0.4581(4) 0.5504(3) 0.2794(4) 0.0271(11) Uani 1 1 d . . . . .
H57 H 0.485437 0.555757 0.234737 0.033 Uiso 1 1 calc R U . . .
C58 C 0.4995(4) 0.5041(3) 0.3505(4) 0.0231(10) Uani 1 1 d . . . . .
H58 H 0.555619 0.478765 0.355237 0.028 Uiso 1 1 calc R U . . .
C59 C 0.4570(3) 0.4959(2) 0.4139(3) 0.0167(8) Uani 1 1 d . . . . .
C60 C 0.5779(3) 0.4103(2) 0.5166(3) 0.0152(8) Uani 1 1 d . . . . .
C61 C 0.6259(3) 0.3883(2) 0.4562(3) 0.0163(8) Uani 1 1 d . . . . .
C62 C 0.7235(4) 0.4074(3) 0.4737(4) 0.0241(10) Uani 1 1 d . . . . .
H62 H 0.759281 0.436142 0.523887 0.029 Uiso 1 1 calc R U . . .
C63 C 0.7677(4) 0.3843(3) 0.4178(4) 0.0341(13) Uani 1 1 d . . . . .
H63 H 0.833788 0.397749 0.428658 0.041 Uiso 1 1 calc R U . . .
C64 C 0.7155(5) 0.3413(4) 0.3454(4) 0.0400(15) Uani 1 1 d . . . . .
H64 H 0.746499 0.325018 0.307453 0.048 Uiso 1 1 calc R U . . .
C65 C 0.6181(4) 0.3220(3) 0.3282(3) 0.0281(11) Uani 1 1 d . . . . .
H65 H 0.583036 0.292469 0.278861 0.034 Uiso 1 1 calc R U . . .
C66 C 0.5722(4) 0.3459(2) 0.3831(3) 0.0197(9) Uani 1 1 d . . . . .
H66 H 0.505402 0.333501 0.371064 0.024 Uiso 1 1 calc R U . . .
C67 C 0.8853(4) 0.3161(3) 0.6435(3) 0.0252(9) Uani 1 1 d . . . . .
H67 H 0.910315 0.349330 0.689324 0.030 Uiso 1 1 calc R U . . .
C68 C 0.9473(4) 0.2926(3) 0.6040(4) 0.0346(12) Uani 1 1 d . . . . .
H68 H 1.012460 0.310389 0.620679 0.042 Uiso 1 1 calc R U . . .
C69 C 0.9122(5) 0.2429(3) 0.5397(4) 0.0391(14) Uani 1 1 d . . . . .
H69 H 0.953903 0.224683 0.513228 0.047 Uiso 1 1 calc R U . . .
C70 C 0.8161(5) 0.2200(3) 0.5145(4) 0.0349(13) Uani 1 1 d . . . . .
H70 H 0.790503 0.186448 0.469282 0.042 Uiso 1 1 calc R U . . .
C71 C 0.7565(4) 0.2461(2) 0.5554(3) 0.0224(9) Uani 1 1 d . . . . .
C72 C 0.6553(4) 0.2253(2) 0.5351(3) 0.0207(9) Uani 1 1 d . . . . .
C73 C 0.5874(4) 0.1851(2) 0.4675(3) 0.0233(10) Uani 1 1 d . . . . .
C74 C 0.5852(4) 0.1520(3) 0.3874(3) 0.0265(11) Uani 1 1 d . . . . .
H74 H 0.638362 0.157371 0.368561 0.032 Uiso 1 1 calc R U . . .
C75 C 0.5063(5) 0.1129(3) 0.3383(4) 0.0294(12) Uani 1 1 d . . . . .
H75 H 0.502611 0.092595 0.282798 0.035 Uiso 1 1 calc R U . . .
C76 C 0.4278(4) 0.1014(2) 0.3690(3) 0.0254(11) Uani 1 1 d . . . . .
C77 C 0.3559(5) 0.0525(3) 0.3289(4) 0.0327(13) Uani 1 1 d . . . . .
H77 H 0.358242 0.026942 0.279725 0.039 Uiso 1 1 calc R U . . .
C78 C 0.2830(5) 0.0412(3) 0.3590(4) 0.0341(14) Uani 1 1 d . . . . .
H78 H 0.235462 0.007528 0.331474 0.041 Uiso 1 1 calc R U . . .
C79 C 0.2780(5) 0.0788(3) 0.4305(4) 0.0331(12) Uani 1 1 d . . . . .
H79 H 0.226016 0.071438 0.450361 0.040 Uiso 1 1 calc R U . . .
C80 C 0.3488(4) 0.1271(3) 0.4727(4) 0.0281(11) Uani 1 1 d . . . . .
H80 H 0.345285 0.152710 0.521389 0.034 Uiso 1 1 calc R U . . .
C81 C 0.4243(4) 0.1377(2) 0.4436(3) 0.0223(10) Uani 1 1 d . . . . .
C82 C 0.5194(4) 0.2251(2) 0.5603(3) 0.0183(9) Uani 1 1 d . . . . .
C83 C 0.4418(4) 0.2473(2) 0.5909(3) 0.0190(9) Uani 1 1 d . . . . .
C84 C 0.3697(4) 0.2903(2) 0.5330(4) 0.0228(10) Uani 1 1 d . . . . .
H84 H 0.369635 0.302889 0.474881 0.027 Uiso 1 1 calc R U . . .
C85 C 0.2979(4) 0.3148(3) 0.5598(4) 0.0273(10) Uani 1 1 d . . . . .
H85 H 0.249027 0.344591 0.520512 0.033 Uiso 1 1 calc R U . . .
C86 C 0.2971(4) 0.2959(3) 0.6439(4) 0.0321(12) Uani 1 1 d . . . . .
H86 H 0.247314 0.312328 0.661934 0.038 Uiso 1 1 calc R U . . .
C87 C 0.3694(5) 0.2527(3) 0.7020(4) 0.0314(12) Uani 1 1 d . . . . .
H87 H 0.368780 0.239633 0.759693 0.038 Uiso 1 1 calc R U . . .
C88 C 0.4426(4) 0.2286(3) 0.6758(4) 0.0249(10) Uani 1 1 d . . . . .
H88 H 0.492548 0.199580 0.715762 0.030 Uiso 1 1 calc R U . . .
C89 C 0.1758(10) 0.1292(5) 0.5924(10) 0.103(5) Uani 1 1 d D . . . .
H89A H 0.109549 0.117461 0.543717 0.155 Uiso 1 1 calc DR U . . .
H89B H 0.218392 0.145438 0.562952 0.155 Uiso 1 1 calc DR U . . .
H89C H 0.167896 0.162833 0.632629 0.155 Uiso 1 1 calc DR U . . .
C90 C 0.2215(8) 0.0738(6) 0.6474(7) 0.080(4) Uani 1 1 d D . . . .
H90A H 0.166962 0.045189 0.646610 0.096 Uiso 1 1 calc DR U . . .
H90B H 0.257033 0.050156 0.615468 0.096 Uiso 1 1 calc DR U . . .
C91 C 0.2893(7) 0.0824(5) 0.7405(9) 0.099(5) Uani 1 1 d D . . . .
H91A H 0.254609 0.106229 0.772894 0.119 Uiso 1 1 calc DR U . . .
H91B H 0.345121 0.109956 0.741882 0.119 Uiso 1 1 calc DR U . . .
C92 C 0.3330(8) 0.0227(5) 0.7942(9) 0.088(4) Uani 1 1 d D . . . .
H92A H 0.367682 -0.000021 0.760835 0.106 Uiso 1 1 calc DR U . . .
H92B H 0.385877 0.036510 0.855381 0.106 Uiso 1 1 calc DR U . . .
C93 C 0.2758(13) -0.0223(5) 0.8128(9) 0.104(5) Uani 1 1 d D . . . .
H93A H 0.238(6) -0.0019(11) 0.842(6) 0.125 Uiso 1 1 calc DR U . . .
H93B H 0.3187(17) -0.055(3) 0.854(5) 0.125 Uiso 1 1 calc DR U . . .
H93C H 0.231(5) -0.042(3) 0.7556(19) 0.125 Uiso 1 1 calc DR U . . .
C4 C -0.2900(4) 0.9568(2) -0.0158(4) 0.0238(10) Uani 1 1 d . . . . .
H4 H -0.255032 0.991487 0.024349 0.029 Uiso 1 1 calc R U . . .
C5 C -0.2395(4) 0.9142(2) -0.0491(3) 0.0194(9) Uani 1 1 d . . . . .
C6 C -0.1342(3) 0.9208(2) -0.0320(3) 0.0176(8) Uani 1 1 d . . . . .
C7 C -0.0577(4) 0.9603(2) 0.0284(3) 0.0177(8) Uani 1 1 d . . . . .
C8 C -0.0418(4) 0.9982(2) 0.1086(3) 0.0202(9) Uani 1 1 d . . . . .
H8 H -0.089640 0.998150 0.134723 0.024 Uiso 1 1 calc R U . . .
C9 C 0.0424(4) 1.0342(2) 0.1469(3) 0.0230(10) Uani 1 1 d . . . . .
H9 H 0.056235 1.057188 0.203227 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1113(4) 1.0385(2) 0.1044(3) 0.0206(9) Uani 1 1 d . . . . .
C11 C 0.1878(4) 1.0863(2) 0.1322(3) 0.0246(10) Uani 1 1 d . . . . .
H11 H 0.193874 1.116046 0.180212 0.029 Uiso 1 1 calc R U . . .
Fe4A Fe 0.4005(4) 0.6419(2) -0.0671(2) 0.0227(5) Uani 0.627(9) 1 d . . P A 1
Cl9 Cl 0.2447(2) 0.61392(15) -0.1479(3) 0.0464(10) Uani 0.627(9) 1 d . . P A 1
Cl10 Cl 0.4320(5) 0.7369(6) -0.1120(7) 0.0323(12) Uani 0.627(9) 1 d . . P A 1
Cl11 Cl 0.4285(4) 0.65050(16) 0.0801(2) 0.0556(13) Uani 0.627(9) 1 d . . P A 1
Cl12 Cl 0.4955(4) 0.5682(4) -0.0880(5) 0.0312(12) Uani 0.627(9) 1 d . . P A 1
Fe4B Fe 0.3890(6) 0.6442(4) -0.0955(7) 0.0421(16) Uani 0.373(9) 1 d . . P A 2
Cl1B Cl 0.3554(9) 0.6366(3) 0.0259(10) 0.085(4) Uani 0.373(9) 1 d . . P A 2
Cl2B Cl 0.4592(10) 0.7367(10) -0.0936(11) 0.038(2) Uani 0.373(9) 1 d . . P A 2
Cl3B Cl 0.2486(5) 0.6416(6) -0.2248(12) 0.154(9) Uani 0.373(9) 1 d . . P A 2
Cl4B Cl 0.4842(12) 0.5641(8) -0.0980(13) 0.066(4) Uani 0.373(9) 1 d . . P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.170(4) . ?
Fe1 N4 2.172(4) . ?
Fe1 N5 2.178(4) . ?
Fe1 N1 2.183(4) . ?
Fe1 Cl2 2.2685(13) . ?
Fe1 Cl1 2.2763(13) . ?
Fe2 N11 2.166(4) . ?
Fe2 N10 2.176(4) . ?
Fe2 N7 2.177(4) . ?
Fe2 N8 2.179(4) . ?
Fe2 Cl3 2.2653(13) . ?
Fe2 Cl4 2.2661(12) . ?
Fe3 Cl5 2.1777(18) . ?
Fe3 Cl8 2.1883(14) . ?
Fe3 Cl6 2.1892(16) . ?
Fe3 Cl7 2.1960(16) . ?
N1 C1 1.338(6) . ?
N1 C5 1.356(6) . ?
N2 C16 1.331(6) . ?
N2 C6 1.375(6) . ?
N3 C16 1.375(6) . ?
N3 C7 1.399(6) . ?
N3 C15 1.420(6) . ?
N4 C23 1.334(6) . ?
N4 C27 1.361(6) . ?
N5 C38 1.330(6) . ?
N5 C28 1.378(6) . ?
N6 C38 1.382(6) . ?
N6 C29 1.390(6) . ?
N6 C33 1.424(6) . ?
N7 C45 1.333(6) . ?
N7 C49 1.364(6) . ?
N8 C60 1.320(6) . ?
N8 C50 1.372(6) . ?
N9 C60 1.379(6) . ?
N9 C51 1.392(6) . ?
N9 C59 1.419(6) . ?
N10 C67 1.335(6) . ?
N10 C71 1.361(6) . ?
N11 C82 1.306(6) . ?
N11 C72 1.383(6) . ?
N12 C82 1.376(6) . ?
N12 C73 1.406(7) . ?
N12 C81 1.414(6) . ?
C1 C2 1.384(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(8) . ?
C2 H2 0.9500 . ?
C12 C11 1.359(8) . ?
C12 C13 1.398(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(7) . ?
C14 H14 0.9500 . ?
C15 C10 1.405(7) . ?
C16 C17 1.477(6) . ?
C17 C18 1.385(7) . ?
C17 C22 1.402(7) . ?
C18 C19 1.389(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C3 C4 1.387(7) . ?
C3 H3 0.9500 . ?
C23 C24 1.390(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.452(6) . ?
C28 C29 1.385(6) . ?
C29 C30 1.423(6) . ?
C30 C31 1.345(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.434(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.405(7) . ?
C32 C37 1.415(7) . ?
C33 C34 1.404(7) . ?
C34 C35 1.374(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.365(9) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.467(6) . ?
C39 C40 1.388(7) . ?
C39 C44 1.402(7) . ?
C40 C41 1.385(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.383(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.439(6) . ?
C50 C51 1.388(6) . ?
C51 C52 1.433(6) . ?
C52 C53 1.347(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.433(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.402(7) . ?
C54 C59 1.406(6) . ?
C55 C56 1.375(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.383(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.401(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.391(7) . ?
C58 H58 0.9500 . ?
C60 C61 1.471(6) . ?
C61 C62 1.394(6) . ?
C61 C66 1.397(7) . ?
C62 C63 1.380(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.394(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.394(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.387(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.382(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.375(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.394(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.444(7) . ?
C72 C73 1.386(7) . ?
C73 C74 1.422(7) . ?
C74 C75 1.356(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.441(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.404(8) . ?
C76 C81 1.412(7) . ?
C77 C78 1.359(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.394(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.392(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.380(8) . ?
C80 H80 0.9500 . ?
C82 C83 1.481(7) . ?
C83 C88 1.386(7) . ?
C83 C84 1.388(7) . ?
C84 C85 1.385(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.383(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.393(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.393(8) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.422(11) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.392(11) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.480(10) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.365(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.96(3) . ?
C93 H93B 0.96(3) . ?
C93 H93C 0.96(3) . ?
C4 C5 1.386(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.457(6) . ?
C6 C7 1.388(7) . ?
C7 C8 1.418(6) . ?
C8 C9 1.346(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.429(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.418(7) . ?
C11 H11 0.9500 . ?
Fe4A Cl9 2.171(5) . ?
Fe4A Cl12 2.182(7) . ?
Fe4A Cl11 2.182(4) . ?
Fe4A Cl10 2.202(12) . ?
Fe4B Cl2B 2.17(2) . ?
Fe4B Cl1B 2.169(10) . ?
Fe4B Cl4B 2.178(18) . ?
Fe4B Cl3B 2.201(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N4 100.92(15) . . ?
N2 Fe1 N5 82.08(14) . . ?
N4 Fe1 N5 75.02(15) . . ?
N2 Fe1 N1 75.35(15) . . ?
N4 Fe1 N1 174.91(15) . . ?
N5 Fe1 N1 100.85(15) . . ?
N2 Fe1 Cl2 164.84(12) . . ?
N4 Fe1 Cl2 90.61(11) . . ?
N5 Fe1 Cl2 91.56(11) . . ?
N1 Fe1 Cl2 92.49(11) . . ?
N2 Fe1 Cl1 89.72(11) . . ?
N4 Fe1 Cl1 92.59(11) . . ?
N5 Fe1 Cl1 163.44(11) . . ?
N1 Fe1 Cl1 90.87(11) . . ?
Cl2 Fe1 Cl1 99.65(5) . . ?
N11 Fe2 N10 75.94(16) . . ?
N11 Fe2 N7 100.21(15) . . ?
N10 Fe2 N7 174.53(15) . . ?
N11 Fe2 N8 82.01(14) . . ?
N10 Fe2 N8 99.93(15) . . ?
N7 Fe2 N8 75.52(15) . . ?
N11 Fe2 Cl3 166.10(12) . . ?
N10 Fe2 Cl3 92.82(12) . . ?
N7 Fe2 Cl3 90.40(11) . . ?
N8 Fe2 Cl3 92.10(11) . . ?
N11 Fe2 Cl4 90.49(11) . . ?
N10 Fe2 Cl4 90.79(11) . . ?
N7 Fe2 Cl4 93.15(12) . . ?
N8 Fe2 Cl4 164.96(11) . . ?
Cl3 Fe2 Cl4 97.93(5) . . ?
Cl5 Fe3 Cl8 110.46(8) . . ?
Cl5 Fe3 Cl6 109.28(8) . . ?
Cl8 Fe3 Cl6 108.17(7) . . ?
Cl5 Fe3 Cl7 108.12(8) . . ?
Cl8 Fe3 Cl7 110.97(7) . . ?
Cl6 Fe3 Cl7 109.83(7) . . ?
C1 N1 C5 118.2(4) . . ?
C1 N1 Fe1 123.1(3) . . ?
C5 N1 Fe1 117.3(3) . . ?
C16 N2 C6 107.4(4) . . ?
C16 N2 Fe1 138.0(3) . . ?
C6 N2 Fe1 114.4(3) . . ?
C16 N3 C7 108.0(4) . . ?
C16 N3 C15 129.9(4) . . ?
C7 N3 C15 121.2(4) . . ?
C23 N4 C27 118.9(4) . . ?
C23 N4 Fe1 122.8(3) . . ?
C27 N4 Fe1 117.8(3) . . ?
C38 N5 C28 108.1(4) . . ?
C38 N5 Fe1 136.8(3) . . ?
C28 N5 Fe1 115.1(3) . . ?
C38 N6 C29 107.8(4) . . ?
C38 N6 C33 130.2(4) . . ?
C29 N6 C33 121.3(4) . . ?
C45 N7 C49 119.1(4) . . ?
C45 N7 Fe2 123.7(3) . . ?
C49 N7 Fe2 115.9(3) . . ?
C60 N8 C50 108.5(4) . . ?
C60 N8 Fe2 137.2(3) . . ?
C50 N8 Fe2 114.3(3) . . ?
C60 N9 C51 107.4(4) . . ?
C60 N9 C59 130.7(4) . . ?
C51 N9 C59 121.3(4) . . ?
C67 N10 C71 118.7(4) . . ?
C67 N10 Fe2 124.1(3) . . ?
C71 N10 Fe2 116.3(3) . . ?
C82 N11 C72 108.7(4) . . ?
C82 N11 Fe2 137.1(3) . . ?
C72 N11 Fe2 114.1(3) . . ?
C82 N12 C73 107.5(4) . . ?
C82 N12 C81 130.5(5) . . ?
C73 N12 C81 121.4(4) . . ?
N1 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.4(5) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C10 121.4(5) . . ?
C14 C15 N3 122.5(4) . . ?
C10 C15 N3 115.9(4) . . ?
N2 C16 N3 109.8(4) . . ?
N2 C16 C17 123.5(4) . . ?
N3 C16 C17 126.1(4) . . ?
C18 C17 C22 120.6(4) . . ?
C18 C17 C16 121.1(4) . . ?
C22 C17 C16 118.2(4) . . ?
C17 C18 C19 119.6(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.8(5) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C17 119.0(4) . . ?
C21 C22 H22 120.5 . . ?
C17 C22 H22 120.5 . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
N4 C23 C24 122.8(5) . . ?
N4 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C25 C24 C23 118.9(4) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 119.0(5) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 119.3(5) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
N4 C27 C26 121.2(4) . . ?
N4 C27 C28 114.3(4) . . ?
C26 C27 C28 124.4(4) . . ?
N5 C28 C29 108.9(4) . . ?
N5 C28 C27 117.4(4) . . ?
C29 C28 C27 133.3(4) . . ?
C28 C29 N6 105.8(4) . . ?
C28 C29 C30 134.4(4) . . ?
N6 C29 C30 119.7(4) . . ?
C31 C30 C29 119.4(5) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.9(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C37 118.1(5) . . ?
C33 C32 C31 120.7(4) . . ?
C37 C32 C31 121.2(5) . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 N6 122.9(5) . . ?
C32 C33 N6 116.7(4) . . ?
C35 C34 C33 119.4(5) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 121.2(6) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 119.6(5) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C32 121.2(5) . . ?
C36 C37 H37 119.4 . . ?
C32 C37 H37 119.4 . . ?
N5 C38 N6 109.3(4) . . ?
N5 C38 C39 123.7(4) . . ?
N6 C38 C39 126.6(4) . . ?
C40 C39 C44 120.3(5) . . ?
C40 C39 C38 118.6(4) . . ?
C44 C39 C38 120.8(5) . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.2(5) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 119.8(5) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 121.0(6) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C39 118.9(5) . . ?
C43 C44 H44 120.5 . . ?
C39 C44 H44 120.5 . . ?
N7 C45 C46 123.2(5) . . ?
N7 C45 H45 118.4 . . ?
C46 C45 H45 118.4 . . ?
C45 C46 C47 117.8(5) . . ?
C45 C46 H46 121.1 . . ?
C47 C46 H46 121.1 . . ?
C46 C47 C48 119.9(5) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C49 119.3(5) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
N7 C49 C48 120.6(4) . . ?
N7 C49 C50 114.9(4) . . ?
C48 C49 C50 124.5(4) . . ?
N8 C50 C51 108.6(4) . . ?
N8 C50 C49 118.1(4) . . ?
C51 C50 C49 133.3(4) . . ?
C50 C51 N9 105.9(4) . . ?
C50 C51 C52 134.3(4) . . ?
N9 C51 C52 119.8(4) . . ?
C53 C52 C51 118.6(5) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C52 C53 C54 121.7(4) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C55 C54 C59 118.8(5) . . ?
C55 C54 C53 120.8(5) . . ?
C59 C54 C53 120.4(4) . . ?
C56 C55 C54 120.5(5) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 120.4(5) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C56 C57 C58 120.7(5) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 118.8(5) . . ?
C59 C58 H58 120.6 . . ?
C57 C58 H58 120.6 . . ?
C58 C59 C54 120.8(4) . . ?
C58 C59 N9 122.3(4) . . ?
C54 C59 N9 117.0(4) . . ?
N8 C60 N9 109.6(4) . . ?
N8 C60 C61 124.5(4) . . ?
N9 C60 C61 125.2(4) . . ?
C62 C61 C66 121.0(4) . . ?
C62 C61 C60 120.9(4) . . ?
C66 C61 C60 118.0(4) . . ?
C63 C62 C61 119.6(5) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 119.9(5) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.4(5) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C66 C65 C64 120.1(5) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C61 119.0(5) . . ?
C65 C66 H66 120.5 . . ?
C61 C66 H66 120.5 . . ?
N10 C67 C68 122.9(5) . . ?
N10 C67 H67 118.5 . . ?
C68 C67 H67 118.5 . . ?
C69 C68 C67 118.5(6) . . ?
C69 C68 H68 120.8 . . ?
C67 C68 H68 120.8 . . ?
C70 C69 C68 119.2(5) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C69 C70 C71 119.8(6) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
N10 C71 C70 120.8(5) . . ?
N10 C71 C72 114.6(4) . . ?
C70 C71 C72 124.6(5) . . ?
N11 C72 C73 108.5(4) . . ?
N11 C72 C71 118.2(4) . . ?
C73 C72 C71 133.3(5) . . ?
C72 C73 N12 105.3(4) . . ?
C72 C73 C74 135.2(5) . . ?
N12 C73 C74 119.4(5) . . ?
C75 C74 C73 119.2(5) . . ?
C75 C74 H74 120.4 . . ?
C73 C74 H74 120.4 . . ?
C74 C75 C76 121.0(5) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C77 C76 C81 118.3(6) . . ?
C77 C76 C75 121.3(5) . . ?
C81 C76 C75 120.3(5) . . ?
C78 C77 C76 121.2(5) . . ?
C78 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C77 C78 C79 120.0(5) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 C78 120.3(6) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C81 C80 C79 119.7(5) . . ?
C81 C80 H80 120.2 . . ?
C79 C80 H80 120.2 . . ?
C80 C81 C76 120.4(5) . . ?
C80 C81 N12 122.7(5) . . ?
C76 C81 N12 116.9(5) . . ?
N11 C82 N12 109.9(4) . . ?
N11 C82 C83 124.6(4) . . ?
N12 C82 C83 124.9(4) . . ?
C88 C83 C84 120.4(5) . . ?
C88 C83 C82 122.1(4) . . ?
C84 C83 C82 117.4(4) . . ?
C85 C84 C83 120.0(5) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C86 C85 C84 120.1(5) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C87 119.9(5) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C88 C87 C86 120.1(5) . . ?
C88 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C83 C88 C87 119.4(5) . . ?
C83 C88 H88 120.3 . . ?
C87 C88 H88 120.3 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C90 C89 118.8(13) . . ?
C91 C90 H90A 107.6 . . ?
C89 C90 H90A 107.6 . . ?
C91 C90 H90B 107.6 . . ?
C89 C90 H90B 107.6 . . ?
H90A C90 H90B 107.1 . . ?
C90 C91 C92 116.1(11) . . ?
C90 C91 H91A 108.3 . . ?
C92 C91 H91A 108.3 . . ?
C90 C91 H91B 108.3 . . ?
C92 C91 H91B 108.3 . . ?
H91A C91 H91B 107.4 . . ?
C93 C92 C91 122.4(11) . . ?
C93 C92 H92A 106.7 . . ?
C91 C92 H92A 106.7 . . ?
C93 C92 H92B 106.7 . . ?
C91 C92 H92B 106.7 . . ?
H92A C92 H92B 106.6 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 C6 113.4(4) . . ?
C4 C5 C6 124.3(4) . . ?
N2 C6 C7 109.7(4) . . ?
N2 C6 C5 118.2(4) . . ?
C7 C6 C5 131.8(4) . . ?
C6 C7 N3 104.8(4) . . ?
C6 C7 C8 135.8(5) . . ?
N3 C7 C8 119.1(4) . . ?
C9 C8 C7 118.7(5) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C15 C10 C11 117.9(5) . . ?
C15 C10 C9 120.7(4) . . ?
C11 C10 C9 121.4(5) . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
Cl9 Fe4A Cl12 107.7(3) . . ?
Cl9 Fe4A Cl11 109.0(3) . . ?
Cl12 Fe4A Cl11 111.7(3) . . ?
Cl9 Fe4A Cl10 111.2(2) . . ?
Cl12 Fe4A Cl10 110.0(4) . . ?
Cl11 Fe4A Cl10 107.3(4) . . ?
Cl2B Fe4B Cl1B 109.5(7) . . ?
Cl2B Fe4B Cl4B 111.6(7) . . ?
Cl1B Fe4B Cl4B 110.2(6) . . ?
Cl2B Fe4B Cl3B 106.7(6) . . ?
Cl1B Fe4B Cl3B 110.0(6) . . ?
Cl4B Fe4B Cl3B 108.7(6) . . ?

_refine_diff_density_max         1.916
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.091

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D8K22072_a
_database_code_depnum_ccdc_archive 'CCDC 2284388'
loop_
_audit_author_name
_audit_author_address
'Michael Kirchner'
;Justus Liebig University Giessen
Germany
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H21 Cl2 N3 O S Zn'
_chemical_formula_weight         535.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4375(11)
_cell_length_b                   12.7938(11)
_cell_length_c                   17.4125(14)
_cell_angle_alpha                72.831(3)
_cell_angle_beta                 71.099(3)
_cell_angle_gamma                79.124(4)
_cell_volume                     2290.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9428
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      29.28

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   0.6316
_exptl_transmission_factor_max   0.7428
_exptl_crystal_size_max          0.587
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    1.419
_shelx_estimated_absorpt_T_min   0.490
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker CMOS-PHOTONIII-C14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            212394
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.957
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11370
_reflns_number_gt                9467
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX4 v2021.10-0 (Bruker-AXS, 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Dual I\mS kappa instrument. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+3.2665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11370
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.03114(2) 0.73323(2) 0.20734(2) 0.01385(6) Uani 1 1 d . . . . .
Zn2 Zn 0.50518(2) 0.73457(2) 0.71140(2) 0.01337(6) Uani 1 1 d . . . . .
Cl1 Cl -0.16157(5) 0.80219(5) 0.21338(4) 0.02160(12) Uani 1 1 d . . . . .
Cl2 Cl 0.18953(5) 0.82984(4) 0.12633(3) 0.02127(12) Uani 1 1 d . . . . .
Cl3 Cl 0.30663(5) 0.79477(5) 0.73054(4) 0.02090(11) Uani 1 1 d . . . . .
Cl4 Cl 0.65301(5) 0.83167(4) 0.61415(3) 0.01853(11) Uani 1 1 d . . . . .
S5 S 0.52365(5) 0.17435(5) 0.58291(4) 0.02114(12) Uani 1 1 d . . . . .
S6 S 1.01936(6) 0.15948(5) 1.04198(4) 0.02666(14) Uani 1 1 d . . . . .
N1 N 0.05806(16) 0.56953(15) 0.20471(11) 0.0141(3) Uani 1 1 d . . . . .
C1 C 0.04339(19) 0.53023(19) 0.14485(13) 0.0165(4) Uani 1 1 d . . . . .
H1 H 0.020092 0.580558 0.098590 0.020 Uiso 1 1 calc R U . . .
N2 N 0.06805(16) 0.66286(14) 0.31979(11) 0.0126(3) Uani 1 1 d . . . . .
N3 N 0.12489(16) 0.60686(14) 0.43573(11) 0.0122(3) Uani 1 1 d . . . . .
N4 N 0.54002(16) 0.57108(15) 0.70905(11) 0.0133(3) Uani 1 1 d . . . . .
N5 N 0.55713(16) 0.67027(14) 0.81801(11) 0.0130(3) Uani 1 1 d . . . . .
N6 N 0.61981(16) 0.61989(14) 0.93171(11) 0.0115(3) Uani 1 1 d . . . . .
O7 O 0.47336(18) 0.28841(14) 0.54550(13) 0.0305(4) Uani 1 1 d . . . . .
O8 O 0.97645(19) 0.28059(15) 1.02834(13) 0.0346(5) Uani 1 1 d . . . . .
C2 C 0.0612(2) 0.41898(19) 0.14870(14) 0.0174(4) Uani 1 1 d . . . . .
H2 H 0.046725 0.392480 0.107369 0.021 Uiso 1 1 calc R U . . .
C11 C 0.2387(2) 0.48514(19) 0.62242(14) 0.0190(4) Uani 1 1 d . . . . .
H11 H 0.274520 0.416209 0.648718 0.023 Uiso 1 1 calc R U . . .
C12 C 0.2218(2) 0.5741(2) 0.65562(14) 0.0195(4) Uani 1 1 d . . . . .
H12 H 0.249037 0.567429 0.703080 0.023 Uiso 1 1 calc R U . . .
C13 C 0.1645(2) 0.67384(19) 0.61894(14) 0.0185(4) Uani 1 1 d . . . . .
H13 H 0.150279 0.734461 0.642944 0.022 Uiso 1 1 calc R U . . .
C14 C 0.1279(2) 0.68610(18) 0.54826(13) 0.0162(4) Uani 1 1 d . . . . .
H14 H 0.086569 0.753915 0.524992 0.019 Uiso 1 1 calc R U . . .
C15 C 0.15205(19) 0.59865(18) 0.51135(13) 0.0139(4) Uani 1 1 d . . . . .
C16 C 0.08486(18) 0.69633(17) 0.37959(13) 0.0123(4) Uani 1 1 d . . . . .
C17 C 0.0649(2) 0.81330(17) 0.38028(13) 0.0136(4) Uani 1 1 d . . . . .
C18 C 0.1599(2) 0.86739(19) 0.38033(14) 0.0176(4) Uani 1 1 d . . . . .
H18 H 0.238459 0.827813 0.382307 0.021 Uiso 1 1 calc R U . . .
C19 C 0.1405(2) 0.9783(2) 0.37750(15) 0.0225(5) Uani 1 1 d . . . . .
H19 H 0.205159 1.014469 0.378396 0.027 Uiso 1 1 calc R U . . .
C20 C 0.0267(3) 1.0365(2) 0.37336(16) 0.0252(5) Uani 1 1 d . . . . .
H20 H 0.012946 1.112433 0.372307 0.030 Uiso 1 1 calc R U . . .
C21 C -0.0674(2) 0.9843(2) 0.37075(17) 0.0268(5) Uani 1 1 d . . . . .
H21 H -0.144661 1.024903 0.366425 0.032 Uiso 1 1 calc R U . . .
C22 C -0.0487(2) 0.87247(19) 0.37447(15) 0.0200(4) Uani 1 1 d . . . . .
H22 H -0.113154 0.836550 0.373055 0.024 Uiso 1 1 calc R U . . .
C23 C 0.5281(2) 0.52994(18) 0.64958(14) 0.0158(4) Uani 1 1 d . . . . .
H23 H 0.504930 0.579048 0.602843 0.019 Uiso 1 1 calc R U . . .
C24 C 0.5486(2) 0.41831(19) 0.65420(14) 0.0173(4) Uani 1 1 d . . . . .
H24 H 0.538741 0.390631 0.611937 0.021 Uiso 1 1 calc R U . . .
C25 C 0.5839(2) 0.34829(18) 0.72230(14) 0.0183(4) Uani 1 1 d . . . . .
H25 H 0.598547 0.271347 0.727075 0.022 Uiso 1 1 calc R U . . .
C26 C 0.5980(2) 0.38967(18) 0.78353(14) 0.0159(4) Uani 1 1 d . . . . .
H26 H 0.622712 0.341835 0.830119 0.019 Uiso 1 1 calc R U . . .
C27 C 0.57541(19) 0.50252(17) 0.77552(13) 0.0128(4) Uani 1 1 d . . . . .
C28 C 0.58683(19) 0.55819(17) 0.83458(13) 0.0123(4) Uani 1 1 d . . . . .
C29 C 0.62577(18) 0.52427(17) 0.90590(13) 0.0125(4) Uani 1 1 d . . . . .
C30 C 0.66773(19) 0.42068(17) 0.95305(13) 0.0143(4) Uani 1 1 d . . . . .
H30 H 0.671507 0.355498 0.936391 0.017 Uiso 1 1 calc R U . . .
C31 C 0.7021(2) 0.41551(18) 1.02139(14) 0.0164(4) Uani 1 1 d . . . . .
H31 H 0.728296 0.346116 1.053242 0.020 Uiso 1 1 calc R U . . .
C32 C 0.69955(19) 0.51349(18) 1.04683(13) 0.0142(4) Uani 1 1 d . . . . .
C33 C 0.7409(2) 0.50792(19) 1.11568(14) 0.0177(4) Uani 1 1 d . . . . .
H33 H 0.766942 0.438374 1.147426 0.021 Uiso 1 1 calc R U . . .
C34 C 0.7441(2) 0.6018(2) 1.13783(14) 0.0200(5) Uani 1 1 d . . . . .
H34 H 0.770756 0.596881 1.185207 0.024 Uiso 1 1 calc R U . . .
C35 C 0.7082(2) 0.7040(2) 1.09051(14) 0.0201(5) Uani 1 1 d . . . . .
H35 H 0.713249 0.768897 1.104738 0.024 Uiso 1 1 calc R U . . .
C36 C 0.6652(2) 0.71234(19) 1.02301(14) 0.0182(4) Uani 1 1 d . . . . .
H36 H 0.639227 0.782357 0.991784 0.022 Uiso 1 1 calc R U . . .
C37 C 0.66018(19) 0.61725(18) 1.00123(13) 0.0134(4) Uani 1 1 d . . . . .
C38 C 0.57616(19) 0.70691(17) 0.87588(13) 0.0121(4) Uani 1 1 d . . . . .
C39 C 0.6339(2) 0.89788(19) 0.81945(15) 0.0219(5) Uani 1 1 d . . . . .
H39 H 0.704299 0.872823 0.779706 0.026 Uiso 1 1 calc R U . . .
C40 C 0.6132(3) 1.0077(2) 0.82050(17) 0.0287(6) Uani 1 1 d . . . . .
H40 H 0.671485 1.057071 0.783053 0.034 Uiso 1 1 calc R U . . .
C41 C 0.5091(3) 1.0456(2) 0.87531(17) 0.0277(5) Uani 1 1 d . . . . .
H41 H 0.495141 1.121151 0.875300 0.033 Uiso 1 1 calc R U . . .
C42 C 0.4243(2) 0.9738(2) 0.93070(17) 0.0286(6) Uani 1 1 d . . . . .
H42 H 0.351662 1.000351 0.968018 0.034 Uiso 1 1 calc R U . . .
C43 C 0.4458(2) 0.8630(2) 0.93156(15) 0.0226(5) Uani 1 1 d . . . . .
H43 H 0.388033 0.813665 0.969774 0.027 Uiso 1 1 calc R U . . .
C44 C 0.5519(2) 0.82424(17) 0.87644(13) 0.0134(4) Uani 1 1 d . . . . .
C45 C 0.3985(3) 0.0901(2) 0.62039(19) 0.0353(6) Uani 1 1 d . . . . .
H45A H 0.429877 0.013113 0.639465 0.053 Uiso 1 1 calc R U . . .
H45B H 0.362063 0.097625 0.575017 0.053 Uiso 1 1 calc R U . . .
H45C H 0.334954 0.113462 0.667229 0.053 Uiso 1 1 calc R U . . .
C46 C 0.6101(2) 0.1171(2) 0.49727(15) 0.0249(5) Uani 1 1 d . . . . .
H46A H 0.635633 0.039022 0.518471 0.037 Uiso 1 1 calc R U . . .
H46B H 0.683947 0.156021 0.465735 0.037 Uiso 1 1 calc R U . . .
H46C H 0.558401 0.124497 0.460366 0.037 Uiso 1 1 calc R U . . .
C47 C 0.8834(3) 0.0891(2) 1.07708(18) 0.0340(6) Uani 1 1 d . . . . .
H47A H 0.905983 0.009838 1.095234 0.051 Uiso 1 1 calc R U . . .
H47B H 0.846111 0.104144 1.031067 0.051 Uiso 1 1 calc R U . . .
H47C H 0.823515 0.114800 1.124202 0.051 Uiso 1 1 calc R U . . .
C48 C 1.0537(3) 0.1199(2) 1.13964(19) 0.0367(7) Uani 1 1 d . . . . .
H48A H 1.066117 0.039484 1.157811 0.055 Uiso 1 1 calc R U . . .
H48B H 0.984403 0.147677 1.181628 0.055 Uiso 1 1 calc R U . . .
H48C H 1.129447 0.150664 1.133411 0.055 Uiso 1 1 calc R U . . .
C3 C 0.1009(2) 0.34709(19) 0.21484(14) 0.0180(4) Uani 1 1 d . . . . .
H3 H 0.116300 0.270508 0.218154 0.022 Uiso 1 1 calc R U . . .
C4 C 0.11803(19) 0.38678(17) 0.27589(14) 0.0152(4) Uani 1 1 d . . . . .
H4 H 0.146583 0.338127 0.320618 0.018 Uiso 1 1 calc R U . . .
C5 C 0.09274(18) 0.49931(17) 0.27073(13) 0.0127(4) Uani 1 1 d . . . . .
C6 C 0.09914(19) 0.55151(17) 0.33331(13) 0.0128(4) Uani 1 1 d . . . . .
C7 C 0.13521(18) 0.51384(17) 0.40571(13) 0.0126(4) Uani 1 1 d . . . . .
C8 C 0.18016(19) 0.40911(18) 0.44964(14) 0.0158(4) Uani 1 1 d . . . . .
H8 H 0.184850 0.345380 0.430949 0.019 Uiso 1 1 calc R U . . .
C9 C 0.2160(2) 0.40120(18) 0.51793(14) 0.0174(4) Uani 1 1 d . . . . .
H9 H 0.250209 0.332080 0.545192 0.021 Uiso 1 1 calc R U . . .
C10 C 0.20347(19) 0.49511(18) 0.55023(13) 0.0158(4) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.0430(17) . ?
Zn1 N1 2.0707(19) . ?
Zn1 Cl1 2.1950(6) . ?
Zn1 Cl2 2.2269(6) . ?
Zn2 N5 2.0260(17) . ?
Zn2 N4 2.0642(18) . ?
Zn2 Cl3 2.2051(6) . ?
Zn2 Cl4 2.2282(6) . ?
S5 O7 1.4998(18) . ?
S5 C46 1.776(3) . ?
S5 C45 1.788(3) . ?
S6 O8 1.506(2) . ?
S6 C48 1.775(3) . ?
S6 C47 1.786(3) . ?
N1 C1 1.350(3) . ?
N1 C5 1.355(3) . ?
C1 C2 1.384(3) . ?
C1 H1 0.9500 . ?
N2 C16 1.315(3) . ?
N2 C6 1.370(3) . ?
N3 C16 1.381(3) . ?
N3 C7 1.406(3) . ?
N3 C15 1.419(3) . ?
N4 C23 1.345(3) . ?
N4 C27 1.358(3) . ?
N5 C38 1.320(3) . ?
N5 C28 1.375(3) . ?
N6 C38 1.378(3) . ?
N6 C29 1.406(3) . ?
N6 C37 1.418(3) . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
C11 C12 1.378(3) . ?
C11 C10 1.404(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C10 1.412(3) . ?
C16 C17 1.474(3) . ?
C17 C22 1.392(3) . ?
C17 C18 1.395(3) . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.462(3) . ?
C28 C29 1.377(3) . ?
C29 C30 1.426(3) . ?
C30 C31 1.349(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.440(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(3) . ?
C32 C37 1.407(3) . ?
C33 C34 1.375(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(3) . ?
C36 H36 0.9500 . ?
C38 C44 1.477(3) . ?
C39 C40 1.384(3) . ?
C39 C44 1.390(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.372(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(3) . ?
C43 H43 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.462(3) . ?
C6 C7 1.377(3) . ?
C7 C8 1.426(3) . ?
C8 C9 1.349(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.436(3) . ?
C9 H9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N1 80.51(7) . . ?
N2 Zn1 Cl1 116.14(5) . . ?
N1 Zn1 Cl1 111.19(5) . . ?
N2 Zn1 Cl2 106.26(5) . . ?
N1 Zn1 Cl2 114.64(5) . . ?
Cl1 Zn1 Cl2 121.08(2) . . ?
N5 Zn2 N4 80.63(7) . . ?
N5 Zn2 Cl3 114.97(5) . . ?
N4 Zn2 Cl3 112.16(5) . . ?
N5 Zn2 Cl4 109.42(5) . . ?
N4 Zn2 Cl4 110.88(5) . . ?
Cl3 Zn2 Cl4 121.52(2) . . ?
O7 S5 C46 106.30(12) . . ?
O7 S5 C45 106.97(13) . . ?
C46 S5 C45 96.66(13) . . ?
O8 S6 C48 105.32(13) . . ?
O8 S6 C47 106.91(13) . . ?
C48 S6 C47 96.43(15) . . ?
C1 N1 C5 119.93(19) . . ?
C1 N1 Zn1 125.82(15) . . ?
C5 N1 Zn1 114.24(14) . . ?
N1 C1 C2 122.1(2) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C16 N2 C6 109.22(17) . . ?
C16 N2 Zn1 137.20(15) . . ?
C6 N2 Zn1 112.96(14) . . ?
C16 N3 C7 107.07(17) . . ?
C16 N3 C15 131.26(18) . . ?
C7 N3 C15 121.66(17) . . ?
C23 N4 C27 119.83(19) . . ?
C23 N4 Zn2 125.64(15) . . ?
C27 N4 Zn2 114.52(14) . . ?
C38 N5 C28 109.03(17) . . ?
C38 N5 Zn2 137.46(15) . . ?
C28 N5 Zn2 113.43(13) . . ?
C38 N6 C29 107.26(17) . . ?
C38 N6 C37 130.84(18) . . ?
C29 N6 C37 121.83(17) . . ?
C1 C2 C3 118.0(2) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C10 120.0(2) . . ?
C14 C15 N3 123.06(19) . . ?
C10 C15 N3 116.93(19) . . ?
N2 C16 N3 109.24(18) . . ?
N2 C16 C17 122.14(18) . . ?
N3 C16 C17 128.60(19) . . ?
C22 C17 C18 119.6(2) . . ?
C22 C17 C16 118.82(19) . . ?
C18 C17 C16 121.42(19) . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 119.9(2) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
N4 C23 C24 122.2(2) . . ?
N4 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C25 C24 C23 118.0(2) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 118.8(2) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
N4 C27 C26 120.74(19) . . ?
N4 C27 C28 114.16(18) . . ?
C26 C27 C28 125.10(19) . . ?
N5 C28 C29 108.45(18) . . ?
N5 C28 C27 117.22(18) . . ?
C29 C28 C27 134.29(19) . . ?
C28 C29 N6 106.00(18) . . ?
C28 C29 C30 134.6(2) . . ?
N6 C29 C30 119.42(18) . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.1(2) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C37 118.6(2) . . ?
C33 C32 C31 120.7(2) . . ?
C37 C32 C31 120.68(19) . . ?
C34 C33 C32 120.9(2) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.7(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 119.5(2) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C32 120.44(19) . . ?
C36 C37 N6 122.45(19) . . ?
C32 C37 N6 117.09(19) . . ?
N5 C38 N6 109.24(18) . . ?
N5 C38 C44 122.53(18) . . ?
N6 C38 C44 128.23(18) . . ?
C40 C39 C44 120.1(2) . . ?
C40 C39 H39 119.9 . . ?
C44 C39 H39 119.9 . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 120.2(2) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C43 119.9(2) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 120.0(2) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 119.3(2) . . ?
C39 C44 C38 119.66(19) . . ?
C43 C44 C38 120.98(19) . . ?
S5 C45 H45A 109.5 . . ?
S5 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
S5 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
S5 C46 H46A 109.5 . . ?
S5 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
S5 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
S6 C47 H47A 109.5 . . ?
S6 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
S6 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
S6 C48 H48A 109.5 . . ?
S6 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
S6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 120.5(2) . . ?
N1 C5 C6 114.57(18) . . ?
C4 C5 C6 124.88(19) . . ?
N2 C6 C7 108.55(18) . . ?
N2 C6 C5 117.48(18) . . ?
C7 C6 C5 133.9(2) . . ?
C6 C7 N3 105.89(18) . . ?
C6 C7 C8 134.5(2) . . ?
N3 C7 C8 119.59(19) . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 121.4(2) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C15 118.7(2) . . ?
C11 C10 C9 120.7(2) . . ?
C15 C10 C9 120.5(2) . . ?

_refine_diff_density_max         1.496
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.094

